(3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide

C20H20ClFN4O4S — CID 92889948

IUPAC(3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C20H20ClFN4O4S/c21-15-10-13(3-4-16(15)22)11-23-20(27)14-2-1-9-26(12-14)31(28,29)19-6-5-18(30-19)17-7-8-24-25-17/h3-8,10,14H,1-2,9,11-12H2,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyQNTKCTVWPSZARA-AWEZNQCLSA-N
MW466.92 g/mol
LogP3.18
Rot. Bonds6

About (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide

(3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 92889948) has the molecular formula C20H20ClFN4O4S and a molecular weight of 466.92 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
PubChem CID92889948
Molecular FormulaC20H20ClFN4O4S
Molecular Weight466.92 g/mol
Exact Mass466.09
IUPAC Name(3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C20H20ClFN4O4S/c21-15-10-13(3-4-16(15)22)11-23-20(27)14-2-1-9-26(12-14)31(28,29)19-6-5-18(30-19)17-7-8-24-25-17/h3-8,10,14H,1-2,9,11-12H2,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyQNTKCTVWPSZARA-AWEZNQCLSA-N
XLogP3.18
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889958
N-[(3,5-difluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 50787039
(3R)-N-[(5-methylfuran-2-yl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889939
(3R)-N-[[(2R)-oxolan-2-yl]methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889912
N-[(4-methylphenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-4-carboxamide
CID 50784607
(3R)-N-cyclopentyl-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889865
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889959
(3S)-N-cycloheptyl-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889862
(3R)-N-[(2R)-butan-2-yl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889855
azepan-1-yl-[(3R)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]methanone
CID 92889871
N,N-diethyl-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 50786944
(3S)-N-[(1S)-1-phenylethyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889902

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide (CID 92889948) is (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1.
What is the InChIKey of (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide?
The InChIKey is QNTKCTVWPSZARA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClFN4O4S/c21-15-10-13(3-4-16(15)22)11-23-20(27)14-2-1-9-26(12-14)31(28,29)19-6-5-18(30-19)17-7-8-24-25-17/h3-8,10,14H,1-2,9,11-12H2,(H,23,27)(H,24,25)/t14-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide?
(3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 466.92 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92889948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).